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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS trans	¹A^'
1	2	no	CS cis	¹A^'

	hartrees
Energy at 0K	-191.395376
Energy at 298.15K
HF Energy	-190.766158
Nuclear repulsion energy	102.479222

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3303	3133
2	A'	3248	3080
3	A'	3203	3038
4	A'	2974	2821
5	A'	1778	1687
6	A'	1690	1603
7	A'	1487	1411
8	A'	1420	1347
9	A'	1315	1247
10	A'	1192	1131
11	A'	937	889
12	A'	571	542
13	A'	318	301
14	A"	1021	969
15	A"	1001	949
16	A"	955	905
17	A"	594	563
18	A"	158	150

Atom	x (Å)	y (Å)
C1	-0.146	-0.750
C2	0.000	0.722
C3	1.220	1.291
O4	-1.226	-1.328
H5	0.807	-1.315
H6	-0.914	1.305
H7	1.355	2.365
H8	2.120	0.685

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4792	2.4562	1.2250	1.1077	2.1938	3.4578	2.6818
C2	1.4792		1.3462	2.3886	2.1909	1.0842	2.1296	2.1199
C3	2.4562	1.3462		3.5838	2.6389	2.1341	1.0821	1.0850
O4	1.2250	2.3886	3.5838		2.0331	2.6511	4.5055	3.9045
H5	1.1077	2.1909	2.6389	2.0331		3.1345	3.7206	2.3922
H6	2.1938	1.0842	2.1341	2.6511	3.1345		2.5045	3.0965
H7	3.4578	2.1296	1.0821	4.5055	3.7206	2.5045		1.8460
H8	2.6818	2.1199	1.0850	3.9045	2.3922	3.0965	1.8460

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: CCSD(T)/6-31G**

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.686	C1	C2	H6	116.855
C2	C1	O4	123.806	C2	C1	H5	115.000
C2	C3	H7	122.187	C2	C3	H8	120.994
C3	C2	H6	122.459	O4	C1	H5	121.194
H7	C3	H8	116.819

	hartrees
Energy at 0K	-191.393318
Energy at 298.15K
HF Energy	-190.763620
Nuclear repulsion energy	104.150058

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3317	3146
2	A'	3233	3067
3	A'	3213	3048
4	A'	3002	2847
5	A'	1774	1683
6	A'	1685	1598
7	A'	1468	1392
8	A'	1455	1380
9	A'	1327	1259
10	A'	1083	1027
11	A'	952	903
12	A'	682	647
13	A'	294	279
14	A"	1013	961
15	A"	1009	957
16	A"	960	910
17	A"	553	525
18	A"	167	159

Atom	x (Å)	y (Å)
C1	-0.898	-0.281
C2	0.000	0.906
C3	1.338	0.760
O4	-0.497	-1.439
H5	-1.981	-0.063
H6	-0.468	1.886
H7	2.008	1.610
H8	1.773	-0.232

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4884	2.4664	1.2261	1.1049	2.2086	3.4666	2.6717
C2	1.4884		1.3462	2.3977	2.2054	1.0851	2.1275	2.1073
C3	2.4664	1.3462		2.8643	3.4198	2.1279	1.0821	1.0831
O4	1.2261	2.3977	2.8643		2.0243	3.3251	3.9461	2.5714
H5	1.1049	2.2054	3.4198	2.0243		2.4672	4.3254	3.7583
H6	2.2086	1.0851	2.1279	3.3251	2.4672		2.4907	3.0832
H7	3.4666	2.1275	1.0821	3.9461	4.3254	2.4907		1.8567
H8	2.6717	2.1073	1.0831	2.5714	3.7583	3.0832	1.8567

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.860	C1	C2	H6	117.373
C2	C1	O4	123.806	C2	C1	H5	115.734
C2	C3	H7	121.986	C2	C3	H8	119.933
C3	C2	H6	121.767	O4	C1	H5	120.460
H7	C3	H8	118.080

All results from a given calculation for CH2CHCHO (Acrolein)

using model chemistry: CCSD(T)/6-31G**

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)